benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide

C14H23N3O4S — CID 175804864

IUPACbenzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide
SMILESC=C(CCC)C(=O)N(NC)NC.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C8H17N3O.C6H6O3S/c1-5-6-7(2)8(12)11(9-3)10-4;7-10(8,9)6-4-2-1-3-5-6/h9-10H,2,5-6H2,1,3-4H3;1-5H,(H,7,8,9)
InChIKeyCNLAZSBJJNQMCP-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.37
Rot. Bonds6

About benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide

benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide (PubChem CID 175804864) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide.

Molecular Properties

Compound Namebenzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide
PubChem CID175804864
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Namebenzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide
SMILESC=C(CCC)C(=O)N(NC)NC.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C8H17N3O.C6H6O3S/c1-5-6-7(2)8(12)11(9-3)10-4;7-10(8,9)6-4-2-1-3-5-6/h9-10H,2,5-6H2,1,3-4H3;1-5H,(H,7,8,9)
InChIKeyCNLAZSBJJNQMCP-UHFFFAOYSA-N
XLogP1.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide?
The IUPAC name of benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide (CID 175804864) is benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide.
What is the SMILES notation for benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide?
The canonical SMILES for benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide is C=C(CCC)C(=O)N(NC)NC.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide?
The InChIKey is CNLAZSBJJNQMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O.C6H6O3S/c1-5-6-7(2)8(12)11(9-3)10-4;7-10(8,9)6-4-2-1-3-5-6/h9-10H,2,5-6H2,1,3-4H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide?
benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide has a molecular weight of 329.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide is sourced from PubChem (CID 175804864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).